N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide

C16H17N5O3 — CID 175130025

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2CCn3ncnc32)COc2ccccc21
InChIInChI=1S/C16H17N5O3/c1-20-12-4-2-3-5-13(12)24-8-11(16(20)23)19-15(22)10-6-7-21-14(10)17-9-18-21/h2-5,9-11H,6-8H2,1H3,(H,19,22)/t10?,11-/m0/s1
InChIKeyBLKCTEWKYRRHIS-DTIOYNMSSA-N
MW327.34 g/mol
LogP0.31
Rot. Bonds2

About N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide (PubChem CID 175130025) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide
PubChem CID175130025
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2CCn3ncnc32)COc2ccccc21
InChIInChI=1S/C16H17N5O3/c1-20-12-4-2-3-5-13(12)24-8-11(16(20)23)19-15(22)10-6-7-21-14(10)17-9-18-21/h2-5,9-11H,6-8H2,1H3,(H,19,22)/t10?,11-/m0/s1
InChIKeyBLKCTEWKYRRHIS-DTIOYNMSSA-N
XLogP0.31
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
CID 155164365
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclobutane-1-carboxamide
CID 130299307
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide
CID 167938631
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1,3-dihydroindene-2,3'-pyrrolidine]-1'-carboxamide
CID 166398560
5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 174232330
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide;methoxycyclopentane
CID 122456186
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide
CID 118557165
7-bromo-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-benzothiazole-2-carboxamide
CID 130299059
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
CID 158982673

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide (CID 175130025) is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide is CN1C(=O)[C@@H](NC(=O)C2CCn3ncnc32)COc2ccccc21.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide?
The InChIKey is BLKCTEWKYRRHIS-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-20-12-4-2-3-5-13(12)24-8-11(16(20)23)19-15(22)10-6-7-21-14(10)17-9-18-21/h2-5,9-11H,6-8H2,1H3,(H,19,22)/t10?,11-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide is sourced from PubChem (CID 175130025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).